重新审视传统的非对应性相互作用,以全面理解:从四基到平基因,基因和基因键
Cam-Tu Phan Dang1,2, Nguyen Minh Tam3, Thanh-Nam Huynh4
1Faculty of Natural Sciences, Duy Tan University Da Nang 550000 Vietnam phandcamtu@duytan.edu.vn.
RSC advances
|October 30, 2023
概括
这项研究使用ab initio方法重新调查了四,pnicogen,chalcogen和素键. 发现NSi四环键和NCl素键是最强的非对应相互作用,其中静电力占主导地位.
科学领域:
- 计算化学计算化学
- 量子化学 是一个量子化学.
- 非共价相互作用 非共价相互作用
背景情况:
- 非共价相互作用在分子识别和自我组装中起着至关重要的作用.
- 系统地研究四基,基,基和基键对于理解它们的性质至关重要.
- 之前的研究往往缺乏对不同电友原子的全面分析.
研究的目的:
- 系统地重新研究四基,基,基和基键.
- 模拟氨 (核爱好者) 和各种电爱好成分 (SiF4, PF3, SF2, ClF) 之间的NZ相互作用 (Z = Si, P, S, Cl).
- 分析这些相互作用的特性,包括稳定性,振动光谱,电子密度和自然轨道特性.
主要方法:
- 采用高度可靠的 *ab initio* 计算方法.
- 使用的合集群具有单个,双重和扰动性三重激发,达到绑定能量的完整基础设置极限 (CCSD(T) /CBS).
- 执行对称调整扰动理论 (SAPT2+(3) dMP2) 进行相互作用能量分解,以及分子中的原子 (AIM) 和自然键轨道 (NBO) 分析.
主要成果:
- 结合能表明NH3与ClF (NCl素键,-34.7 kJ mol-1) 和SiF4 (NSi四键,-23.7 kJ mol-1) 形成最强的相互作用.
- 非对应相互作用的强度顺序被确定为:NSi TtB > NCl HalB > NS ChalB > NP PniB,不同于复杂稳定性顺序.
- NSi四环键和NCl素键表现出部分共价性质 (分别为18.57%和27.53%),静电力是相互作用强度的主要贡献者.
结论:
- 该研究详细描述了涉及不同电友原子的各种非对应相互作用.
- 局部NZ拉伸振动的力常数被确定为这些非共价相互作用的最准确描述符.
- 静电相互作用是主要的作用力,但在较强的键,如四和素键中,部分共价性是显著的.
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